Want to hire this expert for a project? Request a quote for free.
Profile Details
Profile Summary
Subject Matter Expertise
Services
Research
Scientific and Technical Research
Consulting
Scientific and Technical Consulting
Data & AI
Predictive Modeling,
Statistical Analysis,
Algorithm Design-Non ML,
Algorithm Design-ML,
Data Processing
Work Experience
Associate Professor in Molecular Thermodynamics
University College London
August 2022 - Present 
Team Head
Forschungszentrum Jülich
2018 - 2022
University Assistant
University of Vienna
2015 - 2018
Associate Editor, RSC Advances
Royal Society of Chemistry
2015 - 2018
Marie Curie Fellow
University of Vienna
2013 - 2015
Postdoctoral researcher
University of Rome Tor Vergata
2012 - 2013
Postdoctoral researcher
University of Stuttgart
2010 - 2012
Research Assistant
University of Trento
2008 - 2010
Postdoctoral researcher
Frankfurt Institute for Advanced Studies
2006 - 2008
Research Assistant
University of Trento
2005 - 2006
Education
Laurea in Fisica
University of Trento
- September 2021
Habilitation (Venia Docendi)
University of Vienna
- June 2017
PhD (Physics)
University of Trento
- February 2005
Certifications
- Certification details not provided.
Publications
JOURNAL ARTICLE
Marcello Sega, Paolo Malgaretti, Ubaldo Bafile, Renzo Vallauri, Pál Jedlovszky (2023). Surface viscosity in simple liquids . The Journal of Chemical Physics.
Marcello Sega, Alexander Gorfer, Christoph Dellago (2023). High-density liquid (HDL) adsorption at the supercooled water/vapor interface and its possible relation to the second surface tension inflection point . The Journal of Chemical Physics.
Marcello Sega, György Hantal, Pál Jedlovszky (2023). Local structure of liquid/vapour interfaces approaching the critical point . Soft Matter.
Inertial focusing of a dilute suspension in pipe flow <head>
<META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent">
</head> . Physics of Fluids.
Resolving the microscopic hydrodynamics at the moving contact line <head>
<META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent">
</head> . Physical Review Fluids.
Moritz Lehmann, Mathias J. Krause, Giorgio Amati, Jens Harting, Stephan Gekle, Marcello Sega (2022). Accuracy and performance of the lattice Boltzmann method with 64-bit, 32-bit, and customized 16-bit number formats . Physical Review E.
F. Pelusi, M. Sega, J. Harting (2022). Liquid film rupture beyond the thin-film equation: A multi-component lattice Boltzmann study . Physics of Fluids.
M. Wouters, O. Aouane, M. Sega, J. Harting (2021). Lattice Boltzmann simulations of drying suspensions of soft particles . Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
Marcello Sega, Lei Yang, Jens Harting (2021). Capillary‐bridge forces between solid particles: Insights from lattice Boltzmann simulations . AIChE Journal.
Marcello Sega, György Hantal, George Horvai, Pál Jedlovszky(2021). Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions. II: Role of the Size and Charge Sign of the Counterions . The Journal of Physical Chemistry B. American Chemical Society ({ACS})
Marcello Sega, David Jung, Jens Harting(2021). Monolayer Structures of Supramolecular Antagonistic Salt Aggregates . The Journal of Physical Chemistry B. 125. (9). p. 2351--2359. American Chemical Society ({ACS})
Marcello Sega, György Hantal, Jiří Kolafa, Pál Jedlovszky (2021). Single-Particle Dynamics at the Intrinsic Surface of Aqueous Alkali Halide Solutions . The Journal of Physical Chemistry B.
Marcello Sega, Clemens Moritz, Max Innerbichler, Phillip L. Geissler, Christoph Dellago (2020). Weak scaling of the contact distance between two fluctuating interfaces with system size . Physical Review E.
Marcello Sega, György Hantal, Réka A. Horváth, Jiří Kolafa, Pál Jedlovszky (2020). Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis . The Journal of Physical Chemistry B.
Marcello Sega, Oliver Wohlfahrt, Christoph Dellago (2020). Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics . The Journal of Chemical Physics.
Marcello Sega, György Hantal, George Horvai, Pál Jedlovszky (2020). Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems . Colloids and Interfaces.
Marcello Sega, Pedro A. Sánchez, Martin Vögele, Jens Smiatek, Baofu Qiao, Christian Holm (2020). PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations . Molecules.
Marcello Sega, Gyorgy Hantal, George Horvai, Pal Jedlovszky (2020). Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems . Colloids and Interfaces.
Marcello Sega, Pedro A. Sánchez, Martin Vögele, Jens Smiatek, Baofu Qiao, Christian Holm (2020). PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations . Molecules.
Marcello Sega, Balázs Fábián, George Horvai, Pál Jedlovszky(2020). Single Particle Dynamics at the Liquid–Liquid Interface. Molecular Dynamics Simulation Study of the Water-CCl4 System . The Journal of Physical Chemistry C. 124. (3). p. 2039--2049. American Chemical Society ({ACS})
Marcello Sega, Maarten Wouters, Othmane Aouane, Jens Harting(2020). Capillary interactions between soft capsules protruding through thin fluid films . Soft Matter. Royal Society of Chemistry ({RSC})
Marcello Sega, Jakob Michl, Christoph Dellago (2019). Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations . The Journal of Chemical Physics.
Marcello Sega, György Hantal, George Horvai, Pál Jedlovszky(2019). Contribution of Different Molecules and Moieties to the Surface Tension in Aqueous Surfactant Solutions . The Journal of Physical Chemistry C. 123. (27). p. 16660--16670. American Chemical Society ({ACS})
Marcello Sega, Pedro A. Sánchez, Martin Vögele, Jens Smiatek, Baofu Qiao, Christian Holm(2019). Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems . Soft Matter. Royal Society of Chemistry ({RSC})
Marcello Sega, György Hantal, Balázs Fábián, Pál Jedlovszky(2018). Pytim: A python package for the interfacial analysis of molecular simulations . Journal of Computational Chemistry. Wiley
Marcello Sega, Andrei Bazarenko(2018). Electrokinetic droplet transport from electroosmosis to electrophoresis . Soft Matter. Royal Society of Chemistry ({RSC})
Marcello Sega, Pál Jedlovszky(2018). The impact of tensorial temperature on equilibrium thermodynamics . Physical Chemistry Chemical Physics. Royal Society of Chemistry ({RSC})
Marcello Sega, Balázs Fábián, Pál Jedlovszky(2017). Nonzero Ideal Gas Contribution to the Surface Tension of Water . The Journal of Physical Chemistry Letters. 8. (12). p. 2608--2612. American Chemical Society ({ACS})
Marcello Sega, Balázs Fábián, Attila R. Imre, Pál Jedlovszky(2017). Relation between the Liquid Spinodal Pressure and the Lateral Pressure Profile at the Liquid–Vapor Interface . The Journal of Physical Chemistry C. 121. (22). p. 12214--12219. American Chemical Society ({ACS})
Marcello Sega, Balázs Fábián, George Horvai, Pál Jedlovszky(2017). Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations . The Journal of Physical Chemistry B. 121. (22). p. 5582--5594. American Chemical Society ({ACS})
Marcello Sega, Christoph Dellago(2017). Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models . The Journal of Physical Chemistry B. 121. (15). p. 3798--3803. American Chemical Society ({ACS})
Marcello Sega, Balázs Fábián, Vladimir P. Voloshin, Nikolai N. Medvedev, Pál Jedlovszky(2017). Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics . The Journal of Physical Chemistry B. 121. (13). p. 2814--2824. American Chemical Society ({ACS})
Marcello Sega, György Hantal(2017). Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility . Physical Chemistry Chemical Physics. 19. (29). p. 18968--18974. Royal Society of Chemistry ({RSC})
Sega, Marcello, Fabian, Balazs, Jedlovszky, Pal(2016). Pressure Profile Calculation with Mesh Ewald Methods . Journal of Chemical Theory and Computation. 12. (9). p. 4509-4515.
Sega, Marcello, Fabian, Balazs, Horvai, George, Jedlovszky, Pal(2016). How Is the Surface Tension of Various Liquids Distributed along the Interface Normal? . Journal of Physical Chemistry C. 120. (48). p. 27468-27477.
Montessori, A., Amadei, C. A., Falcucci, G., Sega, M., Vecitis, C. D., Succi, S.(2016). Extended friction elucidates the breakdown of fast water transport in graphene oxide membranes . Epl. 116. (5).
Sega, Marcello(2016). The role of a small-scale cutoff in determining molecular layers at fluid interfaces . Physical Chemistry Chemical Physics. 18. (33). p. 23354-23357.
Marcello Sega(2016). The role of a small-scale cutoff in determining molecular layers at fluid interfaces . Physical Chemistry Chemical Physics. 18. (33). p. 23354--23357. Royal Society of Chemistry ({RSC})
Marcello Sega, Balázs Fábián, Pál Jedlovszky(2015). Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces . The Journal of Chemical Physics. 143. (11). p. 114709. {AIP} Publishing
Sega, Marcello, Fabian, Balazs, Darvas, Maria, Picaud, Sylvain, Jedlovszky, Pal(2015). The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study . Physical Chemistry Chemical Physics. 17. (22). p. 14750-14760.
Sega, M, Sbragaglia, M, Biferale, L, Succi, S(2015). The importance of chemical potential in the determination of water slip in nanochannels . The European physical journal. E, Soft matter. 38. (11). p. 127.
Sega, M., Kantorovich, S., Arnold, A.(2015). Kinetic dielectric decrement revisited: Phenomenology of finite ion concentrations . Physical Chemistry Chemical Physics. 17. (1). p. 130-133.
Sega, Marcello, Hantal, Gyoergy, Kantorovich, Sofia, Schroeder, Christian, Jorge, Miguel(2015). Intrinsic Structure of the Interface of Partially Miscible Fluids: An Application to Ionic Liquids . Journal of Physical Chemistry C. 119. (51). p. 28448-28461.
Sega, Marcello, Fabian, Balazs, Jedlovszky, Pal(2015). Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces . Journal of Chemical Physics. 143. (11).
Marcello Sega, Sofia Kantorovich, Axel Arnold(2015). Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations . Physical Chemistry Chemical Physics. 17. (1). p. 130--133. Royal Society of Chemistry ({RSC})
Sega, M., Schroeder, C.(2015). Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study . Journal of Physical Chemistry a. 119. (9). p. 1539-1547.
Sega, M., Kantorovich, S.S., Holm, C., Arnold, A.(2014). Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions . Journal of Chemical Physics. 140. (21).
Raafatnia, S., Hickey, O.A., Sega, M., Holm, C.(2014). Computing the electrophoretic mobility of large spherical colloids by combining explicit ion simulations with the standard electrokinetic model . Langmuir. 30. (7). p. 1758-1767.
Sega, M., Horvai, G., Jedlovszky, P.(2014). Microscopic origin of the surface tension anomaly of water . Langmuir. 30. (11). p. 2969-2972.
Schröder, C., Sega, M., Schmollngruber, M., Gailberger, E., Braun, D., Steinhauser, O.(2014). On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization . Journal of Chemical Physics. 140. (20).
Sega, M., Horvai, G., Jedlovszky, P.(2014). Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water . Journal of Chemical Physics. 141. (5).
Micciulla, S., Sánchez, P.A., Smiatek, J., Qiao, B., Sega, M., Laschewsky, A., Holm, C., Von Klitzing, R.(2014). Layer-by-layer formation of oligoelectrolyte multilayers: A combined experimental and computational study . Soft Materials. 12. p. S14-S21.
Kiss, P.T., Sega, M., Baranyai, A.(2014). Efficient handling of gaussian charge distributions: An application to polarizable molecular models . Journal of Chemical Theory and Computation. 10. (12). p. 5513-5519.
Semenov, I., Raafatnia, S., Sega, M., Lobaskin, V., Holm, C., Kremer, F.(2013). Electrophoretic mobility and charge inversion of a colloidal particle studied by single-colloid electrophoresis and molecular dynamics simulations . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 87. (2).
Sega, M., Kantorovich, S.S., Arnold, A., Holm, C.(2013). On the calculation of the dielectric properties of liquid ionic systems . NATO Science for Peace and Security Series B: Physics and Biophysics. p. 103-122.
Sega, M., Sbragaglia, M., Biferale, L., Succi, S.(2013). Regularization of the slip length divergence in water nanoflows by inhomogeneities at the Angstrom scale . Soft Matter. 9. (35). p. 8526-8531.
Sega, M., Sbragaglia, M., Kantorovich, S.S., Ivanov, A.O.(2013). Mesoscale structures at complex fluid-fluid interfaces: A novel lattice Boltzmann/molecular dynamics coupling . Soft Matter. 9. (42). p. 10092-10107.
Sega, M., Kantorovich, S.S., Jedlovszky, P., Jorge, M.(2013). The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces . Journal of Chemical Physics. 138. (4).
Sega, Marcello, Darvas, Maria, Jorge, Miguel, Cordeiro, M. Natalia D. S., Kantorovich, Sofia S., Jedlovszky, Pal(2013). Calculation of the Intrinsic Solvation Free Energy Profile of an Ionic Penetrant Across a Liquid-Liquid Interface with Computer Simulations . Journal of Physical Chemistry B. 117. (50). p. 16148-16156.
Darvas, M., Jorge, M., Cordeiro, M.N.D.S., Kantorovich, S.S., Sega, M., Jedlovszky, P.(2013). Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations . Journal of Physical Chemistry B. 117. (50). p. 16148-16156.
Darvas, M., Hoang, P.N.M., Picaud, S., Sega, M., Jedlovszky, P.(2012). Anesthetic molecules embedded in a lipid membrane: A computer simulation study . Physical Chemistry Chemical Physics. 14. (37). p. 12956-12969.
Kesselheim, S., Sega, M., Holm, C.(2012). Effects of dielectric mismatch and chain flexibility on the translocation barriers of charged macromolecules through solid state nanopores . Soft Matter. 8. (36). p. 9480-9486.
Kesselheim, S., Sega, M., Holm, C.(2012). Erratum: Effects of dielectric mismatch and chain flexibility on the translocation barriers of charged macromolecules through solid state nanopores (Soft Matter (2012) 8 (9480-9486) DOI:10.1039/C2SM25615K) . Soft Matter. 8. (48).
Qiao, B.-F., Sega, M., Holm, C.(2012). Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations . Physical Chemistry Chemical Physics. 14. (32). p. 11425-11432.
Kesselheim, S., Sega, M., Holm, C.(2011). Applying ICC*to DNA translocation: Effect of dielectric boundaries . Computer Physics Communications. 182. (1). p. 33-35.
Autieri, E., Chiessi, E., Lonardi, A., Paradossi, G., Sega, M.(2011). Conformation and dynamics of poly(N-isopropyl acrylamide) trimers in water: A molecular dynamics and metadynamics simulation study . Journal of Physical Chemistry B. 115. (19). p. 5827-5839.
Beccara, S.A., Faccioli, P., Sega, M., Pederiva, F., Garberoglio, G., Orland, H.(2011). Dominant folding pathways of a peptide chain from ab initio quantum-mechanical simulations . Journal of Chemical Physics. 134. (2).
Autieri, E., Sega, M., Pederiva, F., Guella, G.(2011). Erratum: Puckering free energy of pyranoses: An NMR and metadynamics-umbrella sampling investigation (Journal of Chemical Physics (2010) 133 (095104)) . Journal of Chemical Physics. 134. (14).
Sega, M., Autieri, E., Pederiva, F.(2011). Pickett angles and Cremer-Pople coordinates as collective variables for the enhanced sampling of six-membered ring conformations . Molecular Physics. 109. (1). p. 141-148.
Qiao, B., Sega, M., Holm, C.(2011). An atomistic study of a poly(styrene sulfonate)/ poly(diallyldimethylammonium) bilayer: The role of surface properties and charge reversal . Physical Chemistry Chemical Physics. 13. (36). p. 16336-16342.
Tyagi, S., Süzen, M., Sega, M., Barbosa, M., Kantorovich, S.S., Holm, C.(2010). An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries . Journal of Chemical Physics. 132. (15).
Autieri, E., Sega, M., Pederiva, F., Guella, G.(2010). Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation . Journal of Chemical Physics. 133. (9).
Autieri, E., Faccioli, P., Sega, M., Pederiva, F., Orland, H.(2009). Dominant reaction pathways in high-dimensional systems . Journal of Chemical Physics. 130. (6).
Süzen, M., Sega, M., Holm, C.(2009). Ensemble inequivalence in single-molecule experiments . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 79. (5).
Jedlovszky, P., Sega, M., Vallauri, R.(2009). GM1 ganglioside embedded in a hydrated DOPC membrane: A molecular dynamics simulation study . Journal of Physical Chemistry B. 113. (14). p. 4876-4886.
Smiatek, J., Sega, M., Holm, C., Schiller, U.D., Schmid, F.(2009). Mesoscopic simulations of the counterion-induced electro-osmotic flow: A comparative study . Journal of Chemical Physics. 130. (24).
Sega, M., Autieri, E., Pederiva, F.(2009). On the calculation of puckering free energy surfaces . Journal of Chemical Physics. 130. (22).
Pártay, L.B., Sega, M., Jedlovszky, P.(2008). A two-step aggregation scheme of bile acid salts, as seen from computer simulations . Progress in Colloid and Polymer Science. 135. p. 181-187.
Pârtay, L.B., Sega, M., Jedlovszky, P.(2008). Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods . Langmuir. 24. (19). p. 10729-10736.
Faccioli, P., Sega, M., Pederiva, F., Orland, H.(2008). Stochastic dynamics and dominant protein folding pathways . Philosophical Magazine. 88. (33-35). p. 4093-4099.
Garberoglio, G., Sega, M., Vallauri, R.(2007). Inhomogeneity effects on the structure and dynamics of water at the surface of a membrane: A computer simulation study . Journal of Chemical Physics. 126. (12).
Sega, M., Garberoglio, G., Brocca, P., Cantù, L.(2007). Microscopic structure of phospholipid bilayers: Comparison between molecular dynamics simulations and wide-angle X-ray spectra . Journal of Physical Chemistry B. 111. (10). p. 2484-2489.
Pártay, L.B., Jedlovszky, P., Sega, M.(2007). Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study . Journal of Physical Chemistry B. 111. (33). p. 9886-9896.
Pártay, L.B., Sega, M., Jedlovszky, P.(2007). Morphology of bile salt micelles as studied by computer simulation methods . Langmuir. 23. (24). p. 12322-12328.
Sega, M., Faccioli, P., Pederiva, F., Garberoglio, G., Orland, H.(2007). Quantitative protein dynamics from dominant folding pathways . Physical Review Letters. 99. (11).
Sega, M., Vallauri, R., Brocea, P., Cantù, L., Melchionna, S.(2007). Short-range structure of a GM3 ganglioside membrane: Comparison between experimental WAXS and computer simulation results . Journal of Physical Chemistry B. 111. (37). p. 10965-10969.
Faccioli, P., Sega, M., Pederiva, F., Orland, H.(2006). Dominant pathways in protein folding . Physical Review Letters. 97. (10).
Sega, M., Jedlovszky, P., Vallauri, R.(2006). Molecular dynamics simulation of GM1 gangliosides embedded in a phospholipid membrane . Journal of Molecular Liquids. 129. (1-2). p. 86-91.
Sega, M., Vallauri, R., Melchionna, S.(2005). Diffusion of water in confined geometry: The case of a multilamellar bilayer . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 72. (4).
Sega, M., Vallauri, R., Brocca, P., Melchionna, S.(2005). Erratum: Molecular dynamics simulation of a GM3 ganglioside bilayer (Journal of Physical Chemistry B (2004) 108B) . Journal of Physical Chemistry B. 109. (12).
Sega, M., Jedlovszky, P., Medvedev, N.N., Vallauri, R.(2004). Free volume properties of a linear soft polymer: A computer simulation study . Journal of Chemical Physics. 121. (5). p. 2422-2427.
Sega, M., Vallauri, R., Brocca, P., Melchionna, S.(2004). Molecular dynamics simulation of a GM3 ganglioside bilayer . Journal of Physical Chemistry B. 108. (52). p. 20322-20330.
BOOK
(2019). Flowing Matter . Soft and Biological Matter.
Ratings and Comments
Total Projects Awarded:
Comments: